Binding information for 2ydw_ligand_frag_2.mol2(FDBF01234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ydw_ligand_frag_2.mol2 | 2ydw | 0.806818 | -7.15 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
Structure and binding mode of 2ydw_ligand_frag_2.mol2(FDBF01234)
Important binding residues for 2ydw_ligand_frag_2.mol2(FDBF01234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ydw | TRP97 | -0.65 | -0.22 | -0.87 | 0.35 | -0.52 |
| 2ydw | PRO98 | -2.12 | -0.94 | -3.06 | 1.54 | -1.51 |
| 2ydw | PHE99 | -0.87 | -0.18 | -1.05 | 0.21 | -0.84 |
| 2ydw | VAL103 | -1.05 | 0.16 | -0.89 | -0.22 | -1.11 |
| 2ydw | LEU108 | -1.42 | 1.05 | -0.37 | -0.65 | -1.02 |
| 2ydw | LEU110 | -0.46 | 0.04 | -0.42 | -0.03 | -0.46 |
| 2ydw | CYS152 | -0.62 | 0.54 | -0.08 | -0.56 | -0.64 |
| 2ydw | TYR155 | -0.44 | -0.62 | -1.06 | 0.70 | -0.36 |
| 2ydw | ASN156 | -0.93 | -2.59 | -3.52 | 1.78 | -1.75 |
| 2ydw | ILE162 | -1.96 | -0.44 | -2.4 | 0.23 | -2.17 |
